tert-butyl (3R)-3-[3-(6-methyl-2-pyridinyl)-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate

C30H33N5O4S — CID 134515457

IUPACtert-butyl (3R)-3-[3-(6-methyl-2-pyridinyl)-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate
SMILESCc1cccc(-c2nn([C@@H]3CCN(C(=O)OC(C)(C)C)C3)cc2-c2ccnc(-c3ccc(S(C)(=O)=O)cc3)c2)n1
InChIInChI=1S/C30H33N5O4S/c1-20-7-6-8-26(32-20)28-25(19-35(33-28)23-14-16-34(18-23)29(36)39-30(2,3)4)22-13-15-31-27(17-22)21-9-11-24(12-10-21)40(5,37)38/h6-13,15,17,19,23H,14,16,18H2,1-5H3/t23-/m1/s1
InChIKeyJVINITOLELKGFX-HSZRJFAPSA-N
MW559.69 g/mol
LogP5.57
Rot. Bonds5

About tert-butyl (3R)-3-[3-(6-methyl-2-pyridinyl)-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[3-(6-methyl-2-pyridinyl)-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 134515457) has the molecular formula C30H33N5O4S and a molecular weight of 559.69 g/mol. Its IUPAC name is tert-butyl (3R)-3-[3-(6-methyl-2-pyridinyl)-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[3-(6-methyl-2-pyridinyl)-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate
PubChem CID134515457
Molecular FormulaC30H33N5O4S
Molecular Weight559.69 g/mol
Exact Mass559.23
IUPAC Nametert-butyl (3R)-3-[3-(6-methyl-2-pyridinyl)-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate
SMILESCc1cccc(-c2nn([C@@H]3CCN(C(=O)OC(C)(C)C)C3)cc2-c2ccnc(-c3ccc(S(C)(=O)=O)cc3)c2)n1
InChIInChI=1S/C30H33N5O4S/c1-20-7-6-8-26(32-20)28-25(19-35(33-28)23-14-16-34(18-23)29(36)39-30(2,3)4)22-13-15-31-27(17-22)21-9-11-24(12-10-21)40(5,37)38/h6-13,15,17,19,23H,14,16,18H2,1-5H3/t23-/m1/s1
InChIKeyJVINITOLELKGFX-HSZRJFAPSA-N
XLogP5.57
TPSA107.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.69
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[3-(6-methyl-2-pyridinyl)-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[3-(6-methyl-2-pyridinyl)-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate (CID 134515457) is tert-butyl (3R)-3-[3-(6-methyl-2-pyridinyl)-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[3-(6-methyl-2-pyridinyl)-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[3-(6-methyl-2-pyridinyl)-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate is Cc1cccc(-c2nn([C@@H]3CCN(C(=O)OC(C)(C)C)C3)cc2-c2ccnc(-c3ccc(S(C)(=O)=O)cc3)c2)n1.
What is the InChIKey of tert-butyl (3R)-3-[3-(6-methyl-2-pyridinyl)-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is JVINITOLELKGFX-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H33N5O4S/c1-20-7-6-8-26(32-20)28-25(19-35(33-28)23-14-16-34(18-23)29(36)39-30(2,3)4)22-13-15-31-27(17-22)21-9-11-24(12-10-21)40(5,37)38/h6-13,15,17,19,23H,14,16,18H2,1-5H3/t23-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[3-(6-methyl-2-pyridinyl)-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[3-(6-methyl-2-pyridinyl)-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 559.69 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[3-(6-methyl-2-pyridinyl)-4-[2-(4-methylsulfonylphenyl)-4-pyridinyl]pyrazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134515457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).